Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium

@inproceedings{Hawkins1996ParametrizedMO,
  title={Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium},
  author={Gregory D. Hawkins and Christopher J. Cramer and Donald G. Truhlar},
  year={1996}
}
The pairwise descreening approximation provides a rapid computational algorithm for the evaluation of solute shape effects on electrostatic contributions to solvation energies. In this article we show that solvation models based on this algorithm are useful for predicting free energies of solvation across a wide range of solute functionalities, and we present six new general parametrizations of aqueous free energies of solvation based on this approach. The first new model is based on SM2-type… CONTINUE READING
Highly Influential
This paper has highly influenced 10 other papers. REVIEW HIGHLY INFLUENTIAL CITATIONS

Citations

Publications citing this paper.
Showing 1-10 of 222 extracted citations

References

Publications referenced by this paper.
Showing 1-10 of 10 references

Aqueous Free Energies of Solvation J. Phys. Chem

  • Aqueous Free Energies of Solvation J. Phys. Chem
  • 1996

Theor. Chim. Acta

  • E Easton, D J Giesen, A Welch, C J Cramer, D G Truhlar
  • Theor. Chim. Acta
  • 1996

J. Comput.- Aided Mol. Des

  • W Giesen, D J Cramer, C J Truhlar
  • J. Comput.- Aided Mol. Des
  • 1995

Chem. Soc. Symp. Ser. Carbohydr. ReV. J. Phys. Chem

  • J Truhlar, D G Liotard, +7 authors G D Hawkins
  • Chem. Soc. Symp. Ser. Carbohydr. ReV. J. Phys…
  • 1994

J. Am. Chem. Soc

  • J S Zoebisch, E G Healy, E E Stewart
  • J. Am. Chem. Soc
  • 1985

J. Phys. Chem. Ref Data

  • D D Wagman, W H Evans, +5 authors R C Nuttall
  • J. Phys. Chem. Ref Data
  • 1982

12) Peradejordi, F. Cah. Phys

  • 12) Peradejordi, F. Cah. Phys
  • 1963

TraV. Chim. Pays-Bas

  • G J Hoijtink, E Boer
  • TraV. Chim. Pays-Bas
  • 1956

4PD/P models is presented, and the results are compared to experimental data 37-39 for all molecules in the test suite (16 pages) Ordering information is given on any current masthead page

  • Sm pd / A, Sm pd / P, Sm
  • 4PD/P models is presented, and the results are…

Components of the Calculated Free Energy of Solvation (kcal/mol) for Selected Neutral Solutes from the Training Suite and Selected SMx Models SM5.2PD SM5.4 solute SM2 SM2

  • TABLE

Similar Papers

Loading similar papers…